4-[dimethylamino-(2-methyl-1H-indol-3-yl)methyl]benzoic acid

C19H20N2O2 — CID 110453404

IUPAC4-[dimethylamino-(2-methyl-1H-indol-3-yl)methyl]benzoic acid
SMILESCc1[nH]c2ccccc2c1C(c1ccc(C(=O)O)cc1)N(C)C
InChIInChI=1S/C19H20N2O2/c1-12-17(15-6-4-5-7-16(15)20-12)18(21(2)3)13-8-10-14(11-9-13)19(22)23/h4-11,18,20H,1-3H3,(H,22,23)
InChIKeyMWRAVJZBBDUZNM-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.83
Rot. Bonds4

About 4-[dimethylamino-(2-methyl-1H-indol-3-yl)methyl]benzoic acid

4-[dimethylamino-(2-methyl-1H-indol-3-yl)methyl]benzoic acid (PubChem CID 110453404) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-[dimethylamino-(2-methyl-1H-indol-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[dimethylamino-(2-methyl-1H-indol-3-yl)methyl]benzoic acid
PubChem CID110453404
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name4-[dimethylamino-(2-methyl-1H-indol-3-yl)methyl]benzoic acid
SMILESCc1[nH]c2ccccc2c1C(c1ccc(C(=O)O)cc1)N(C)C
InChIInChI=1S/C19H20N2O2/c1-12-17(15-6-4-5-7-16(15)20-12)18(21(2)3)13-8-10-14(11-9-13)19(22)23/h4-11,18,20H,1-3H3,(H,22,23)
InChIKeyMWRAVJZBBDUZNM-UHFFFAOYSA-N
XLogP3.83
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 116914751
benzoic acid;9H-carbazole
CID 162147282
(3R)-3-(2-methyl-1H-indol-3-yl)-1,3-diphenylpropan-1-one
CID 101252964
2-methoxy-2-(2-methyl-1H-indol-3-yl)acetic acid
CID 70231951
(4R)-4-(2-methyl-1H-indol-3-yl)-4-phenylbutan-2-one
CID 101252963
3-[[2-(dimethylamino)phenyl]methyl]-1H-indol-4-ol;N,N-dimethyl-1-(2-methyl-1H-indol-3-yl)-1-phenylmethanamine
CID 69376644
4-[bis(2-methyl-1H-indol-3-yl)methyl]-N,N-dimethylaniline
CID 2848664
3-[1-(dimethylamino)ethyl]-1H-indole-2-carboxylic acid
CID 54302690
N',N'-dimethyl-2-(2-methyl-1H-indol-3-yl)propanehydrazide
CID 116848101
2-amino-2-(2-methyl-1H-indol-3-yl)acetamide
CID 116850760
3-(dimethylamino)-3-(2-methyl-1H-indol-3-yl)propan-1-ol
CID 116907669
2-(2-methyl-1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 2988001

Frequently Asked Questions

What is the IUPAC name of 4-[dimethylamino-(2-methyl-1H-indol-3-yl)methyl]benzoic acid?
The IUPAC name of 4-[dimethylamino-(2-methyl-1H-indol-3-yl)methyl]benzoic acid (CID 110453404) is 4-[dimethylamino-(2-methyl-1H-indol-3-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[dimethylamino-(2-methyl-1H-indol-3-yl)methyl]benzoic acid?
The canonical SMILES for 4-[dimethylamino-(2-methyl-1H-indol-3-yl)methyl]benzoic acid is Cc1[nH]c2ccccc2c1C(c1ccc(C(=O)O)cc1)N(C)C.
What is the InChIKey of 4-[dimethylamino-(2-methyl-1H-indol-3-yl)methyl]benzoic acid?
The InChIKey is MWRAVJZBBDUZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-12-17(15-6-4-5-7-16(15)20-12)18(21(2)3)13-8-10-14(11-9-13)19(22)23/h4-11,18,20H,1-3H3,(H,22,23).
What are the key properties of 4-[dimethylamino-(2-methyl-1H-indol-3-yl)methyl]benzoic acid?
4-[dimethylamino-(2-methyl-1H-indol-3-yl)methyl]benzoic acid has a molecular weight of 308.38 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethylamino-(2-methyl-1H-indol-3-yl)methyl]benzoic acid is sourced from PubChem (CID 110453404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).